1-(3-benzylsulfinylpropoxy)-4-fluorobenzene

C16H17FO2S — CID 47022814

IUPAC1-(3-benzylsulfinylpropoxy)-4-fluorobenzene
SMILESO=S(CCCOc1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C16H17FO2S/c17-15-7-9-16(10-8-15)19-11-4-12-20(18)13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2
InChIKeyHDAVDYIGNUUUGZ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.54
Rot. Bonds7

About 1-(3-benzylsulfinylpropoxy)-4-fluorobenzene

1-(3-benzylsulfinylpropoxy)-4-fluorobenzene (PubChem CID 47022814) has the molecular formula C16H17FO2S and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-(3-benzylsulfinylpropoxy)-4-fluorobenzene.

Molecular Properties

Compound Name1-(3-benzylsulfinylpropoxy)-4-fluorobenzene
PubChem CID47022814
Molecular FormulaC16H17FO2S
Molecular Weight292.38 g/mol
Exact Mass292.09
IUPAC Name1-(3-benzylsulfinylpropoxy)-4-fluorobenzene
SMILESO=S(CCCOc1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C16H17FO2S/c17-15-7-9-16(10-8-15)19-11-4-12-20(18)13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2
InChIKeyHDAVDYIGNUUUGZ-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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5-benzylsulfinylpentan-1-amine
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1-[2-(4-fluorophenoxy)ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 67298873
1-benzyl-3-[3-(4-fluorophenoxy)propyl]imidazolidine-2,4,5-trione
CID 33301380
1-(4-chlorobutylsulfinylmethyl)-3-fluorobenzene
CID 10444728
N-[3-(4-fluorophenoxy)propyl]-3-phenylpropane-1-sulfonamide
CID 110288272
1-(4-fluorophenoxy)-3-phenylpropan-2-one
CID 43799903
3-(4-fluorophenoxy)propylazanium
CID 42036216
[4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine
CID 81333382
N-[3-(4-fluorophenoxy)propyl]benzenesulfonamide
CID 110288244
4-(4-fluorophenoxy)-N-phenylbutanamide
CID 60723715

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfinylpropoxy)-4-fluorobenzene?
The IUPAC name of 1-(3-benzylsulfinylpropoxy)-4-fluorobenzene (CID 47022814) is 1-(3-benzylsulfinylpropoxy)-4-fluorobenzene.
What is the SMILES notation for 1-(3-benzylsulfinylpropoxy)-4-fluorobenzene?
The canonical SMILES for 1-(3-benzylsulfinylpropoxy)-4-fluorobenzene is O=S(CCCOc1ccc(F)cc1)Cc1ccccc1.
What is the InChIKey of 1-(3-benzylsulfinylpropoxy)-4-fluorobenzene?
The InChIKey is HDAVDYIGNUUUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO2S/c17-15-7-9-16(10-8-15)19-11-4-12-20(18)13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2.
What are the key properties of 1-(3-benzylsulfinylpropoxy)-4-fluorobenzene?
1-(3-benzylsulfinylpropoxy)-4-fluorobenzene has a molecular weight of 292.38 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfinylpropoxy)-4-fluorobenzene is sourced from PubChem (CID 47022814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).